Dear Peter Blaha Sir,<div><br></div><div> Thank you very much for your reply. Yes that could be a possible solution. Sir I have another question. There is a option in min_lapw, we can create the case.inM file in such a way to get temperature dependent molecular dynamics by using Nose thermostat. I do not know much about that. But is that a way to create some temperature dependent effect on the structure?....looking forward to your answer very eagerly. Thanking you,</div>
<div><br></div><div>Yours faithfully,</div><div><br></div><div>Shamik Chakrabarti<br><br><div class="gmail_quote">On Sun, Mar 21, 2010 at 3:03 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">"nonmagnetic" is a sloppy term. ferromagnetic, disordered, paramagnetic or diamagnetic<br>
is much more precise.<br>
<br>
A "ferromagnetic" material usually does NOT loose its LOCAL magnetic moment above<br>
Tc, but the moments are no longer long range ordered, but get disordered.<br>
<br>
Thus in most cases even above Tc a "ferromagnetic" calculation is a much better<br>
approximation than a "nonmagnetic" one !!<br>
<br>
The best you could do, is to create a large supercell, put some moments on each<br>
atom with "random" spin-up/dn orientation such that the total moment of the cell<br>
is zero. This corresponds to a "disordered local moment" model of a ferromagnetic<br>
solid above Tc.<br>
<br>
In addition you may select TEMPerature broadening with the appropriate temperature.<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
I have a basic question regarding the calculations performed by wien2k. We consider a system which is ferromagnetic at its ground state but nonmagnetic at room temperature. We now take an experimental structure (at any temperature) and then geometrically optimize by constraining its magnetism (using runsp_lapw_c.....). Now according to the theory this is a hypothetical structure which represents the nonmagnetic system at 0K. Now is it feasible to approximate the properties of the nonmagnetic system at room temperature by this hypothetical structure?....any response will be greatly appreciated. Thanks in advance.<br>
<br>
with regards,<br>
<br>
Shamik Chakrabarti<br>
<br>
<br>
<br></div>
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Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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